N-Fluorobenzenesulfonimide(NFSI) - ≥97% , CAS No.133745-75-2

CAS: 133745-75-2 Cat. No.: F122293 Molecular Weight: 315.34 Beilstein Registry Number: 5348902 EC Number: 603-762-8

GRADE & PURITY ≥97%

Synonyms

NFBS | NFSI | AN-584/43417535 | EN300-56237 | N-fluoranyl-N-(phenylsulfonyl)benzenesulfonamide | Q27110220 | AKOS005254552 | SY001955 | N-fluoro-di(benzenesulfonyl)-amine | N-fluorodi(benzenesulfonyl)-amine | A843443 | AC-1252 | DTXSID10343177 | UNII-38TG

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Overview

Reagent employed in a palladium-catalyzed enantioselective fluorination of t-butoxycarbonyl lactones and lactams.Also used in the electrophilic difluorination of dihalopyridines with butyl lithium and in the direct conversion of alcohols to dibenzenesulfonamides with triphenylphosphine. Stable, easy-to-handle, crystalline material which readily transfers F+ to enolates and carbanions.

Specifications

Synonyms

NFBS | NFSI | AN-584/43417535 | EN300-56237 | N-fluoranyl-N-(phenylsulfonyl)benzenesulfonamide | Q27110220 | AKOS005254552 | SY001955 | N-fluoro-di(benzenesulfonyl)-amine | N-fluorodi(benzenesulfonyl)-amine | A843443 | AC-1252 | DTXSID10343177 | UNII-38TG

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759389
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759389
• Canonical Smiles: C1=CC=C(C=C1)S(=O)(=O)N(F)S(=O)(=O)C2=CC=CC=C2
• IUPAC Name: N-(benzenesulfonyl)-N-fluorobenzenesulfonamide
• InChIKey: RLKHFSNWQCZBDC-UHFFFAOYSA-N
• INCHI: 1S/C12H10FNO4S2/c13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)S(=O)(=O)N(F)S(=O)(=O)C2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 315.34
• Beilstein: 5348902
• Reaxy-Rn: 5348902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5348902&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Organosulfonic acids and derivatives Aminosulfonyl compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Very soluble in acetonitrile, dichloromethane or THF and less soluble in toluene
• Melt Point(°C): 115°C
• Molecular Weight: 315.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 315.004 Da
• Monoisotopic Mass: 315.004 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 461.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1